2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride

C15H17Cl2N3O3S — CID 167952786

IUPAC2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CCl)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C15H16ClN3O3S.ClH/c16-10-15(20)18-6-8-19(9-7-18)23(21,22)14-3-1-2-12-11-17-5-4-13(12)14;/h1-5,11H,6-10H2;1H
InChIKeyMZSKCVCHIQPCPI-UHFFFAOYSA-N
MW390.29 g/mol
LogP1.73
Rot. Bonds3

About 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride

2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 167952786) has the molecular formula C15H17Cl2N3O3S and a molecular weight of 390.29 g/mol. Its IUPAC name is 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID167952786
Molecular FormulaC15H17Cl2N3O3S
Molecular Weight390.29 g/mol
Exact Mass389.04
IUPAC Name2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CCl)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C15H16ClN3O3S.ClH/c16-10-15(20)18-6-8-19(9-7-18)23(21,22)14-3-1-2-12-11-17-5-4-13(12)14;/h1-5,11H,6-10H2;1H
InChIKeyMZSKCVCHIQPCPI-UHFFFAOYSA-N
XLogP1.73
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride (CID 167952786) is 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride is Cl.O=C(CCl)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is MZSKCVCHIQPCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S.ClH/c16-10-15(20)18-6-8-19(9-7-18)23(21,22)14-3-1-2-12-11-17-5-4-13(12)14;/h1-5,11H,6-10H2;1H.
What are the key properties of 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride?
2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 390.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 167952786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).